tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate

C24H30ClN3O5 — CID 18015392

IUPACtert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
SMILESCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1O
InChIInChI=1S/C24H30ClN3O5/c1-6-28(19(30)14-26-23(32)33-24(3,4)5)21(16-11-7-8-13-18(16)29)22(31)27-20-15(2)10-9-12-17(20)25/h7-13,21,29H,6,14H2,1-5H3,(H,26,32)(H,27,31)
InChIKeyWOMDCVGOIPGMTN-UHFFFAOYSA-N
MW475.97 g/mol
LogP4.41
Rot. Bonds7

About tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate (PubChem CID 18015392) has the molecular formula C24H30ClN3O5 and a molecular weight of 475.97 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
PubChem CID18015392
Molecular FormulaC24H30ClN3O5
Molecular Weight475.97 g/mol
Exact Mass475.19
IUPAC Nametert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
SMILESCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1O
InChIInChI=1S/C24H30ClN3O5/c1-6-28(19(30)14-26-23(32)33-24(3,4)5)21(16-11-7-8-13-18(16)29)22(31)27-20-15(2)10-9-12-17(20)25/h7-13,21,29H,6,14H2,1-5H3,(H,26,32)(H,27,31)
InChIKeyWOMDCVGOIPGMTN-UHFFFAOYSA-N
XLogP4.41
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020522
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015632
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009692
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019112
tert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18015555
tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060992
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019967
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015842
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015242
tert-butyl N-[2-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018317
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013397
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015167

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate (CID 18015392) is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate is CCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1O.
What is the InChIKey of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate?
The InChIKey is WOMDCVGOIPGMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O5/c1-6-28(19(30)14-26-23(32)33-24(3,4)5)21(16-11-7-8-13-18(16)29)22(31)27-20-15(2)10-9-12-17(20)25/h7-13,21,29H,6,14H2,1-5H3,(H,26,32)(H,27,31).
What are the key properties of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate has a molecular weight of 475.97 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18015392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).